![CAS 651780-27-7 ethyl 6-bromobenzo[d]isoxazole-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/651780-27-7.gif)
CAS RN: 651780-27-7
ethyl 6-bromobenzo[d]isoxazole-3-carboxylate
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS651780-27-7
- Purity/Analytical Methods: >99.0%
651780-27-7 / ethyl 6-bromo-1,2-benzoxazole-3-carboxylate
Basic Information
CAS
651780-27-7
Multi CAS
No
Molecular Formula
BC10H8O3Rn
Molecular Weight
270.080000
Exact Mass
268.968760
InChI
InChI=1S/C10H8BrNO3/c1-2-14-10(13)9-7-4-3-6(11)5-8(7)15-12-9/h3-5H,2H2,1H3
InChIKey
ADEQGMXEHRCMKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.67
TPSA
52.33
LogP / Solubility
WLOGP
2.77
MLOGP
2.44
XLogP3
3
Consensus LogP
2.74
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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